摘要
用从头算的周期边界条件方法,建立了(3,3)型超长单壁碳纳米管的新模型.使用B3LYP/3-21G*方法计算了B和N掺杂纳米管的结构参数、掺杂能量、能带结构以及能隙.研究表明,B和N原子掺杂的(3,3)型单壁碳纳米管具有直接带隙半导体特征,其α轨道计算所得能隙值分别为1.797和2.041 eV.
A new calculation model for the very long armchair （3,3） single wall carbon nanotubes has been established by the periodic boundary condition method of ab initio calculation. The model of structure parameters, energy, band structure, and the energy gap on the B-doped or N-doped armchair （3,3） single wall carbon nanotubes have been investigated by B3LYP/3-21G^＊ method. The results showed that the B-doped or N-doped （3,3） carbon nanotubes is a kind of semiconductor material with a direct and wide energy band, and the energy gap of alpha orbits is 1. 797 and 2. 041 eV, respectively.
出处
《分子科学学报》
CAS
CSCD
北大核心
2011年第1期34-38,共5页
Journal of Molecular Science
基金
陕西省自然科学基金资助项目(2007B10)
关键词
碳纳米管
掺杂
周期边界条件(PBC)
超长
能带
carbon nanotubes
doped
the periodic boundary condition （PBC）
very long
band structure
